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| CAS No.: | 3688-66-2 |
|---|---|
| Name: | nicocodine |
| Molecular Structure: | |
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| Formula: | C24H24 N2 O4 |
| Molecular Weight: | 404.466 |
| Synonyms: | Codeinenicotinate (6CI,7CI); Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-,3-pyridinecarboxylate (ester), (5a,6a)- (9CI); Morphinan-6a-ol, 7,8-didehydro-4,5a-epoxy-3-methoxy-17-methyl-,nicotinate (ester) (8CI); Lyopect; Nicocodine; Nicotinic acid,7,8-didehydro-4,5a-epoxy-3-methoxy-17-methylmorphinan-6a-yl ester; RC 146 |
| Density: | 1.36g/cm3 |
| Melting Point: | 134.5°C |
| Boiling Point: | 549.7°Cat760mmHg |
| Flash Point: | 286.3°C |
| Safety: | Poison by ingestion and intraperitoneal routes. See also CODEINE. An addictive drug. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 60.89000 |
| LogP: | 2.69870 |
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Chemistry
Molecule structure of Codeine, nicotinate (ester) (CAS NO.3688-66-2):
Molecular Weight: 404.45836 g/mol
Molecular Formula: C24H24N2O4
Density: 1.36 g/cm3
Boiling Point: 549.7 °C at 760 mmHg
Flash Point: 286.3 °C
Index of Refraction: 1.667
Molar Refractivity: 110.32 cm3
Molar Volume: 296.1 cm3
Polarizability: 43.73×10-24 cm3
Surface Tension: 64.4 dyne/cm
Enthalpy of Vaporization: 82.96 kJ/mol
Vapour Pressure: 3.9E-12 mmHg at 25 °C
XLogP3: 2.3
H-Bond Acceptor: 6
Rotatable Bond Count: 4
Exact Mass: 404.173607
MonoIsotopic Mass: 404.173607
Topological Polar Surface Area: 60.9
Heavy Atom Count: 30
Complexity: 728
Defined Atom StereoCenter Count: 5
Canonical SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)OC(=O)C6=CN=CC=C6
Isomeric SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)OC(=O)6=
CN=CC=C6
InChI: InChI=1S/C24H24N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-8,10,13,16-17,19,22H,9,11-12H2,1-2H3/t16-,17+,19-,22-,24-/m0/s1
InChIKey: RYBGRHAWFUVMST-MJFIPZRTSA-N
EINECS: 222-990-5
Classification Code of Codeine, nicotinate (ester) (CAS NO.3688-66-2): Antitussive
Toxicity Data With Reference
| 1. | ipr-rat LD50:37 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 143 (1963),466. | ||
| 2. | orl-rat LD50:840 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 143 (1963),466. | ||
| 3. | orl-mus LD50:280 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 143 (1963),466. | ||
| 4. | ipr-mus LD50:48 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 143 (1963),466. |
Safety Profile
Poison by ingestion and intraperitoneal routes. See also CODEINE. An addictive drug. When heated to decomposition it emits toxic fumes of NOx.
Specification
Codeine, nicotinate (ester) (CAS NO.3688-66-2) is also named as 4,5-Epoxy-3-methoxy-9a-methyl-7-morphinen-6alpha-yl nicotinat ; 4,5alpha-Epoxy-3-methoxy-9alpha-methyl-7-morphinen-6alpha-yl nicotinat ; BRN 0633524 ; Lyopect ; Nicocodina ; Nicocodina [INN-Spanish] ; Nicocodine ; Nicocodinum ; Nicocodinum [INN-Latin] ; Nicotinic acid, 7,8-didehydro-4,5-alpha-epoxy-3-methoxy-17-methylmorphinan-6-alpha-yl ester ; Nicotinic acid, ester with codeine ; RC 146 ; UNII-DYX391P13E .